GENERAL INFO

Title: 000021446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -797.378623954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6611 1.0805 -0.0024 5.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3886 -66.5806 -58.7055 -6.3754 -0.0166 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -797.378610591 Eh
Zero-point correction 0.114562 Eh
Thermal correction to Energy 0.124582 Eh
Thermal correction to Enthalpy 0.125527 Eh
Thermal correction to Gibbs Free Energy 0.077415 Eh
Sum of electronic and zero-point Energies -797.264048 Eh
Sum of electronic and thermal Energies -797.254028 Eh
Sum of electronic and thermal Enthalpies -797.253084 Eh
Sum of electronic and thermal Free Energies -797.301195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7173 -0.7264 0.0025 5.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0334 -67.2583 -58.7055 6.9455 0.0055 -0.0013

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